REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1dyq_1_A DATA FIRST_RESID 6 DATA SEQUENCE EINEKDLRKK SELQGTALGN LKQIYYYNEK AKTENKESHD QFRQHTILFK DATA SEQUENCE GFFTDHSWYN DLLVRFDSKD IVDKYKGKKV DLYGAYAGYQ cAGGTPNKTA DATA SEQUENCE cMYGGVTLHD NNRLTEEKKV PINLWLDGKQ NTVPLETVKT NKKNVTVQEL DATA SEQUENCE DLQARRYLQE KYNLYNSDVF DGKVQRGLIV FHTSTEPSVN YDLFGAQGQY DATA SEQUENCE SNTLLRIYRD NKTINSENMH IDIYLYTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.597 176.600 -0.005 0.000 1.382 6 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 6 E CB 0.000 29.705 29.700 0.009 0.000 0.812 7 I N 2.204 122.765 120.570 -0.015 0.000 2.569 7 I HA 0.339 4.510 4.170 0.000 0.000 0.290 7 I C -0.469 175.619 176.117 -0.049 0.000 1.088 7 I CA -0.882 60.410 61.300 -0.013 0.000 1.047 7 I CB 2.047 40.059 38.000 0.021 0.000 1.237 7 I HN -0.010 nan 8.210 nan 0.000 0.421 8 N N 3.776 122.442 118.700 -0.056 0.000 2.492 8 N HA 0.205 4.946 4.740 0.000 0.000 0.289 8 N C 0.877 176.326 175.510 -0.102 0.000 1.133 8 N CA 0.546 53.541 53.050 -0.092 0.000 0.961 8 N CB 1.884 40.322 38.487 -0.082 0.000 1.186 8 N HN 0.766 nan 8.380 nan 0.000 0.493 9 E N 2.329 122.438 120.200 -0.152 0.000 2.118 9 E HA -0.225 4.125 4.350 0.000 0.000 0.195 9 E C 1.519 177.996 176.600 -0.204 0.000 0.992 9 E CA 1.587 57.870 56.400 -0.195 0.000 0.804 9 E CB -0.392 29.141 29.700 -0.278 0.000 0.741 9 E HN 0.622 nan 8.360 nan 0.000 0.458 10 K N 0.776 121.079 120.400 -0.161 0.000 2.439 10 K HA -0.043 4.277 4.320 0.000 0.000 0.197 10 K C 0.775 177.321 176.600 -0.091 0.000 1.041 10 K CA 0.981 57.186 56.287 -0.137 0.000 0.970 10 K CB 0.005 32.438 32.500 -0.111 0.000 0.773 10 K HN 0.341 nan 8.250 nan 0.000 0.479 11 D N -0.090 120.268 120.400 -0.069 0.000 2.339 11 D HA 0.049 4.689 4.640 0.000 0.000 0.217 11 D C -0.057 176.237 176.300 -0.010 0.000 1.050 11 D CA 0.038 54.017 54.000 -0.034 0.000 0.856 11 D CB 0.175 40.961 40.800 -0.023 0.000 0.922 11 D HN 0.164 nan 8.370 nan 0.000 0.518 12 L N 1.267 122.479 121.223 -0.019 0.000 2.453 12 L HA 0.127 4.467 4.340 0.000 0.000 0.272 12 L C 1.037 177.934 176.870 0.045 0.000 1.182 12 L CA -0.182 54.680 54.840 0.037 0.000 0.858 12 L CB 0.642 42.731 42.059 0.050 0.000 1.120 12 L HN -0.224 nan 8.230 nan 0.000 0.474 13 R N 3.641 124.199 120.500 0.097 0.000 2.491 13 R HA 0.127 4.467 4.340 0.000 0.000 0.283 13 R C -0.481 175.858 176.300 0.066 0.000 1.072 13 R CA -0.534 55.618 56.100 0.086 0.000 1.048 13 R CB 0.573 30.948 30.300 0.125 0.000 0.983 13 R HN 0.400 nan 8.270 nan 0.000 0.450 14 K N 3.779 124.171 120.400 -0.013 0.000 2.270 14 K HA -0.008 4.312 4.320 0.000 0.000 0.276 14 K C 0.560 177.044 176.600 -0.193 0.000 1.023 14 K CA -0.202 56.020 56.287 -0.108 0.000 0.955 14 K CB 1.186 33.633 32.500 -0.089 0.000 0.975 14 K HN 0.615 nan 8.250 nan 0.000 0.471 15 K N 1.616 121.731 120.400 -0.475 0.000 2.152 15 K HA -0.179 4.141 4.320 0.000 0.000 0.206 15 K C 1.507 177.986 176.600 -0.202 0.000 1.048 15 K CA 1.912 57.856 56.287 -0.572 0.000 0.933 15 K CB 0.025 32.000 32.500 -0.876 0.000 0.721 15 K HN 0.623 nan 8.250 nan 0.000 0.447 16 S N 0.217 115.827 115.700 -0.150 0.000 2.507 16 S HA -0.051 4.419 4.470 0.000 0.000 0.235 16 S C 1.318 175.892 174.600 -0.044 0.000 0.988 16 S CA 0.627 58.780 58.200 -0.078 0.000 0.944 16 S CB 0.003 63.162 63.200 -0.069 0.000 0.762 16 S HN 0.309 nan 8.310 nan 0.000 0.526 17 E N 0.698 120.876 120.200 -0.035 0.000 2.371 17 E HA 0.162 4.512 4.350 0.000 0.000 0.194 17 E C 0.147 176.751 176.600 0.008 0.000 1.012 17 E CA -0.017 56.378 56.400 -0.008 0.000 0.860 17 E CB -0.101 29.603 29.700 0.006 0.000 0.811 17 E HN 0.429 nan 8.360 nan 0.000 0.502 18 L N 2.558 123.792 121.223 0.018 0.000 2.462 18 L HA 0.020 4.360 4.340 0.000 0.000 0.272 18 L C 0.612 177.485 176.870 0.004 0.000 1.166 18 L CA 0.747 55.607 54.840 0.034 0.000 0.880 18 L CB 0.324 42.434 42.059 0.084 0.000 1.142 18 L HN -0.049 nan 8.230 nan 0.000 0.473 19 Q N 1.926 121.713 119.800 -0.021 0.000 2.235 19 Q HA 0.506 4.846 4.340 0.000 0.000 0.256 19 Q C 0.877 176.841 176.000 -0.061 0.000 0.951 19 Q CA 0.250 56.028 55.803 -0.041 0.000 0.890 19 Q CB 1.806 30.514 28.738 -0.051 0.000 1.279 19 Q HN 0.856 nan 8.270 nan 0.000 0.444 20 G N 1.700 110.471 108.800 -0.048 0.000 2.665 20 G HA2 -0.429 3.531 3.960 0.000 0.000 0.326 20 G HA3 -0.429 3.531 3.960 0.000 0.000 0.326 20 G C 0.742 175.616 174.900 -0.043 0.000 1.231 20 G CA 1.102 46.171 45.100 -0.052 0.000 0.992 20 G HN 0.759 nan 8.290 nan 0.000 0.549 21 T N -0.445 114.069 114.554 -0.068 0.000 3.194 21 T HA 0.537 4.887 4.350 0.000 0.000 0.251 21 T C 2.320 176.988 174.700 -0.054 0.000 1.132 21 T CA 1.424 63.491 62.100 -0.054 0.000 1.028 21 T CB 0.044 68.866 68.868 -0.077 0.000 0.976 21 T HN 1.706 nan 8.240 nan 0.000 0.535 22 A N 2.245 125.030 122.820 -0.058 0.000 1.873 22 A HA -0.011 4.309 4.320 0.000 0.000 0.218 22 A C 2.278 179.852 177.584 -0.017 0.000 1.193 22 A CA 1.561 53.569 52.037 -0.049 0.000 0.629 22 A CB -0.935 18.047 19.000 -0.029 0.000 0.826 22 A HN 0.566 nan 8.150 nan 0.000 0.447 23 L N -1.033 120.215 121.223 0.041 0.000 2.056 23 L HA -0.084 4.256 4.340 0.000 0.000 0.207 23 L C 2.864 179.782 176.870 0.080 0.000 1.078 23 L CA 0.980 55.880 54.840 0.100 0.000 0.749 23 L CB -0.800 41.362 42.059 0.171 0.000 0.901 23 L HN 0.515 nan 8.230 nan 0.000 0.433 24 G N -0.093 108.747 108.800 0.066 0.000 2.418 24 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 24 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 24 G C 1.381 176.303 174.900 0.038 0.000 1.158 24 G CA 0.686 45.830 45.100 0.075 0.000 0.771 24 G HN 0.311 nan 8.290 nan 0.000 0.545 25 N N 0.500 119.183 118.700 -0.027 0.000 2.142 25 N HA -0.020 4.721 4.740 0.000 0.000 0.186 25 N C 2.276 177.740 175.510 -0.078 0.000 1.023 25 N CA 0.628 53.635 53.050 -0.071 0.000 0.852 25 N CB -0.411 38.009 38.487 -0.112 0.000 0.998 25 N HN 0.286 nan 8.380 nan 0.000 0.424 26 L N 1.114 122.250 121.223 -0.145 0.000 2.046 26 L HA -0.126 4.214 4.340 0.000 0.000 0.208 26 L C 2.461 179.251 176.870 -0.133 0.000 1.077 26 L CA 1.173 55.825 54.840 -0.313 0.000 0.747 26 L CB -0.269 41.270 42.059 -0.866 0.000 0.896 26 L HN 0.156 nan 8.230 nan 0.000 0.432 27 K N -0.171 120.250 120.400 0.034 0.000 2.097 27 K HA -0.266 4.054 4.320 0.000 0.000 0.206 27 K C 2.193 178.916 176.600 0.204 0.000 1.049 27 K CA 1.553 57.964 56.287 0.208 0.000 0.933 27 K CB -0.035 32.599 32.500 0.224 0.000 0.717 27 K HN 0.274 nan 8.250 nan 0.000 0.442 28 Q N 0.262 120.190 119.800 0.214 0.000 2.050 28 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 28 Q C 1.948 178.041 176.000 0.155 0.000 0.980 28 Q CA 1.349 57.320 55.803 0.279 0.000 0.840 28 Q CB -0.038 28.809 28.738 0.182 0.000 0.898 28 Q HN 0.298 nan 8.270 nan 0.000 0.424 29 I N -0.008 120.578 120.570 0.028 0.000 2.676 29 I HA -0.150 4.020 4.170 0.000 0.000 0.259 29 I C 0.687 176.650 176.117 -0.257 0.000 1.194 29 I CA 1.154 62.380 61.300 -0.124 0.000 1.473 29 I CB -0.253 37.608 38.000 -0.232 0.000 1.096 29 I HN 0.259 nan 8.210 nan 0.000 0.443 30 Y N -2.670 117.719 120.300 0.147 0.000 2.467 30 Y HA 0.072 4.622 4.550 0.000 0.000 0.250 30 Y C 1.295 177.330 175.900 0.224 0.000 1.155 30 Y CA 0.158 58.379 58.100 0.202 0.000 1.249 30 Y CB 0.035 38.658 38.460 0.272 0.000 1.146 30 Y HN 0.175 nan 8.280 nan 0.000 0.524 31 Y N -2.791 117.539 120.300 0.051 0.000 2.438 31 Y HA 0.205 4.756 4.550 0.000 0.000 0.274 31 Y C -0.259 175.487 175.900 -0.257 0.000 1.085 31 Y CA -0.311 57.698 58.100 -0.152 0.000 1.199 31 Y CB 0.381 38.638 38.460 -0.340 0.000 1.317 31 Y HN -0.041 nan 8.280 nan 0.000 0.545 32 Y N 1.034 121.386 120.300 0.086 0.000 2.713 32 Y HA 0.305 4.855 4.550 0.000 0.000 0.269 32 Y C 0.027 175.920 175.900 -0.011 0.000 1.106 32 Y CA -1.480 56.609 58.100 -0.019 0.000 1.174 32 Y CB -0.784 37.693 38.460 0.029 0.000 1.186 32 Y HN 0.122 nan 8.280 nan 0.000 0.555 33 N N 0.215 118.968 118.700 0.087 0.000 2.379 33 N HA 0.220 4.960 4.740 0.000 0.000 0.260 33 N C -0.558 174.911 175.510 -0.069 0.000 1.254 33 N CA -0.560 52.494 53.050 0.006 0.000 0.958 33 N CB 0.744 39.216 38.487 -0.026 0.000 1.208 33 N HN 0.183 nan 8.380 nan 0.000 0.532 34 E N -0.763 119.297 120.200 -0.233 0.000 2.191 34 E HA 0.325 4.676 4.350 0.000 0.000 0.263 34 E C -0.960 175.287 176.600 -0.589 0.000 0.881 34 E CA -0.702 55.470 56.400 -0.380 0.000 0.757 34 E CB 1.826 31.188 29.700 -0.562 0.000 1.147 34 E HN 0.463 nan 8.360 nan 0.000 0.414 35 K N 1.182 121.465 120.400 -0.196 0.000 2.259 35 K HA 0.592 4.913 4.320 0.000 0.000 0.252 35 K C -0.867 175.878 176.600 0.242 0.000 0.936 35 K CA -0.803 55.448 56.287 -0.061 0.000 0.810 35 K CB 2.091 34.487 32.500 -0.173 0.000 1.143 35 K HN 0.472 nan 8.250 nan 0.000 0.427 36 A N 2.958 125.949 122.820 0.284 0.000 2.269 36 A HA 0.247 4.567 4.320 0.000 0.000 0.302 36 A C -0.440 177.127 177.584 -0.029 0.000 1.266 36 A CA -0.127 52.032 52.037 0.203 0.000 0.894 36 A CB 0.093 19.077 19.000 -0.026 0.000 1.147 36 A HN 0.671 nan 8.150 nan 0.000 0.537 37 K N 2.496 122.887 120.400 -0.014 0.000 2.675 37 K HA 0.421 4.742 4.320 0.000 0.000 0.224 37 K C -1.091 175.512 176.600 0.005 0.000 1.003 37 K CA -0.012 56.216 56.287 -0.098 0.000 1.034 37 K CB 1.171 33.533 32.500 -0.230 0.000 1.218 37 K HN 0.727 nan 8.250 nan 0.000 0.507 38 T N 1.192 115.765 114.554 0.031 0.000 2.868 38 T HA 0.393 4.743 4.350 0.000 0.000 0.306 38 T C -1.655 173.067 174.700 0.035 0.000 1.224 38 T CA -0.641 61.471 62.100 0.019 0.000 1.012 38 T CB 1.362 70.226 68.868 -0.007 0.000 1.221 38 T HN 0.361 nan 8.240 nan 0.000 0.499 39 E N 2.148 122.367 120.200 0.032 0.000 2.244 39 E HA 0.331 4.681 4.350 0.000 0.000 0.266 39 E C -0.073 176.505 176.600 -0.037 0.000 0.914 39 E CA -0.862 55.579 56.400 0.068 0.000 0.794 39 E CB 1.262 31.044 29.700 0.138 0.000 1.210 39 E HN 0.924 nan 8.360 nan 0.000 0.414 40 N N 1.222 119.839 118.700 -0.138 0.000 2.727 40 N HA -0.146 4.595 4.740 0.000 0.000 0.251 40 N C -0.790 174.646 175.510 -0.124 0.000 1.040 40 N CA 0.388 53.214 53.050 -0.372 0.000 0.712 40 N CB -0.251 37.935 38.487 -0.502 0.000 0.912 40 N HN 0.266 nan 8.380 nan 0.000 0.545 41 K N 0.882 121.276 120.400 -0.009 0.000 2.211 41 K HA 0.474 4.794 4.320 0.000 0.000 0.237 41 K C 0.010 176.744 176.600 0.223 0.000 1.002 41 K CA -0.399 55.950 56.287 0.102 0.000 0.885 41 K CB 1.701 34.248 32.500 0.079 0.000 1.136 41 K HN 0.292 nan 8.250 nan 0.000 0.448 42 E N 0.546 120.943 120.200 0.330 0.000 2.363 42 E HA 0.299 4.649 4.350 0.000 0.000 0.281 42 E C -1.886 174.806 176.600 0.153 0.000 0.953 42 E CA -0.294 56.269 56.400 0.271 0.000 0.778 42 E CB 2.076 31.873 29.700 0.162 0.000 1.220 42 E HN 0.481 nan 8.360 nan 0.000 0.431 43 S N 2.133 117.804 115.700 -0.048 0.000 2.535 43 S HA 0.417 4.887 4.470 0.000 0.000 0.272 43 S C -0.789 173.721 174.600 -0.151 0.000 1.149 43 S CA -0.519 57.497 58.200 -0.308 0.000 0.888 43 S CB 0.511 63.162 63.200 -0.915 0.000 1.110 43 S HN 0.610 nan 8.310 nan 0.000 0.463 44 H N 1.379 120.368 119.070 -0.134 0.000 2.649 44 H HA 0.381 4.937 4.556 0.000 0.000 0.258 44 H C -1.084 174.202 175.328 -0.071 0.000 1.165 44 H CA -0.499 55.501 56.048 -0.080 0.000 1.006 44 H CB -0.330 29.408 29.762 -0.040 0.000 1.743 44 H HN 0.438 nan 8.280 nan 0.000 0.609 45 D N 2.556 122.772 120.400 -0.306 0.000 2.317 45 D HA 0.162 4.802 4.640 0.000 0.000 0.252 45 D C -0.083 176.165 176.300 -0.087 0.000 1.174 45 D CA 0.206 54.090 54.000 -0.194 0.000 0.866 45 D CB 1.825 42.500 40.800 -0.207 0.000 1.127 45 D HN 0.427 nan 8.370 nan 0.000 0.467 46 Q N 1.434 121.229 119.800 -0.008 0.000 2.337 46 Q HA 0.201 4.541 4.340 0.000 0.000 0.266 46 Q C 0.162 176.232 176.000 0.116 0.000 1.023 46 Q CA -0.837 54.997 55.803 0.052 0.000 0.829 46 Q CB 2.200 30.968 28.738 0.051 0.000 1.306 46 Q HN 0.403 nan 8.270 nan 0.000 0.449 47 F N 3.020 122.950 119.950 -0.033 0.000 2.123 47 F HA 0.118 4.646 4.527 0.000 0.000 0.289 47 F C 0.658 176.441 175.800 -0.027 0.000 1.099 47 F CA 1.238 59.219 58.000 -0.032 0.000 1.234 47 F CB 0.458 39.438 39.000 -0.034 0.000 1.034 47 F HN 0.642 nan 8.300 nan 0.000 0.479 48 R N -2.316 118.061 120.500 -0.206 0.000 2.944 48 R HA 0.261 4.601 4.340 0.000 0.000 0.270 48 R C -0.395 175.803 176.300 -0.170 0.000 0.989 48 R CA -0.696 55.229 56.100 -0.293 0.000 0.853 48 R CB 0.543 30.502 30.300 -0.568 0.000 1.430 48 R HN 0.046 nan 8.270 nan 0.000 0.450 49 Q N -0.165 119.496 119.800 -0.231 0.000 1.362 49 Q HA -0.209 4.131 4.340 0.000 0.000 0.377 49 Q C -0.541 175.238 176.000 -0.370 0.000 0.972 49 Q CA 1.954 57.547 55.803 -0.348 0.000 0.658 49 Q CB -1.258 27.365 28.738 -0.191 0.000 4.537 49 Q HN 0.890 nan 8.270 nan 0.000 0.581 50 H N 0.523 119.666 119.070 0.123 0.000 2.328 50 H HA 0.449 5.005 4.556 0.000 0.000 0.230 50 H C 0.015 175.544 175.328 0.334 0.000 1.481 50 H CA 0.583 56.746 56.048 0.192 0.000 1.306 50 H CB -0.088 29.789 29.762 0.192 0.000 1.531 50 H HN 0.494 nan 8.280 nan 0.000 0.533 51 T N -0.919 113.829 114.554 0.323 0.000 2.916 51 T HA 0.704 5.054 4.350 0.000 0.000 0.292 51 T C 0.008 174.878 174.700 0.283 0.000 1.055 51 T CA -0.817 61.470 62.100 0.311 0.000 1.009 51 T CB 2.077 71.053 68.868 0.181 0.000 1.118 51 T HN 0.188 nan 8.240 nan 0.000 0.497 52 I N 2.032 122.764 120.570 0.271 0.000 2.436 52 I HA 0.427 4.597 4.170 0.000 0.000 0.289 52 I C -1.124 174.949 176.117 -0.074 0.000 1.010 52 I CA -1.176 60.166 61.300 0.071 0.000 1.098 52 I CB 2.003 40.061 38.000 0.096 0.000 1.266 52 I HN 0.504 nan 8.210 nan 0.000 0.434 53 L N 7.320 128.430 121.223 -0.188 0.000 2.265 53 L HA 0.482 4.822 4.340 0.000 0.000 0.289 53 L C -1.227 175.449 176.870 -0.323 0.000 1.033 53 L CA 0.177 54.912 54.840 -0.174 0.000 0.814 53 L CB 0.413 42.418 42.059 -0.091 0.000 1.203 53 L HN 0.271 nan 8.230 nan 0.000 0.423 54 F N 4.714 124.598 119.950 -0.110 0.000 2.351 54 F HA 0.379 4.906 4.527 0.000 0.000 0.362 54 F C 0.699 176.470 175.800 -0.047 0.000 1.131 54 F CA -0.569 57.386 58.000 -0.075 0.000 1.187 54 F CB 0.222 39.158 39.000 -0.105 0.000 1.434 54 F HN 0.341 nan 8.300 nan 0.000 0.553 55 K N 1.450 121.877 120.400 0.046 0.000 2.416 55 K HA 0.324 4.644 4.320 0.000 0.000 0.283 55 K C 1.065 177.698 176.600 0.054 0.000 1.037 55 K CA 0.537 56.839 56.287 0.023 0.000 0.995 55 K CB 0.540 33.024 32.500 -0.026 0.000 0.938 55 K HN 0.876 nan 8.250 nan 0.000 0.475 56 G N 3.162 111.994 108.800 0.054 0.000 2.198 56 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 56 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 56 G C 0.398 175.308 174.900 0.017 0.000 1.025 56 G CA 0.310 45.434 45.100 0.040 0.000 0.769 56 G HN 0.730 nan 8.290 nan 0.000 0.507 57 F N 0.075 119.934 119.950 -0.151 0.000 2.171 57 F HA 0.315 4.842 4.527 0.000 0.000 0.300 57 F C 1.109 176.636 175.800 -0.455 0.000 1.090 57 F CA 0.823 58.603 58.000 -0.366 0.000 1.293 57 F CB 0.012 38.641 39.000 -0.618 0.000 1.013 57 F HN 0.114 nan 8.300 nan 0.000 0.486 58 F N 0.358 120.306 119.950 -0.004 0.000 2.410 58 F HA 0.261 4.788 4.527 0.000 0.000 0.349 58 F C 1.368 177.143 175.800 -0.043 0.000 1.117 58 F CA -0.160 57.816 58.000 -0.041 0.000 1.104 58 F CB 1.197 40.246 39.000 0.081 0.000 1.122 58 F HN -0.151 nan 8.300 nan 0.000 0.483 59 T N -3.195 111.418 114.554 0.097 0.000 2.990 59 T HA 0.214 4.564 4.350 0.000 0.000 0.250 59 T C 0.647 175.388 174.700 0.069 0.000 1.041 59 T CA 0.712 62.840 62.100 0.047 0.000 1.010 59 T CB -0.237 68.618 68.868 -0.022 0.000 1.003 59 T HN 0.573 nan 8.240 nan 0.000 0.499 60 D N 0.313 120.783 120.400 0.116 0.000 2.760 60 D HA 0.206 4.847 4.640 0.000 0.000 0.314 60 D C -0.205 176.145 176.300 0.084 0.000 1.464 60 D CA -0.626 53.418 54.000 0.074 0.000 0.797 60 D CB -0.401 nan 40.800 nan 0.000 1.149 60 D HN 0.520 nan 8.370 nan 0.000 0.455 61 H N 0.845 119.944 119.070 0.048 0.000 2.487 61 H HA 0.336 4.892 4.556 0.000 0.000 0.333 61 H C 1.588 176.873 175.328 -0.071 0.000 1.114 61 H CA 0.681 56.711 56.048 -0.031 0.000 1.310 61 H CB 2.189 31.845 29.762 -0.177 0.000 1.462 61 H HN 0.197 nan 8.280 nan 0.000 0.516 62 S N 3.620 119.103 115.700 -0.362 0.000 2.547 62 S HA -0.091 4.379 4.470 0.000 0.000 0.235 62 S C 1.456 176.134 174.600 0.130 0.000 0.980 62 S CA 0.309 58.448 58.200 -0.102 0.000 0.941 62 S CB 0.097 63.197 63.200 -0.166 0.000 0.763 62 S HN 0.805 nan 8.310 nan 0.000 0.532 63 W N 0.072 121.344 121.300 -0.046 0.000 4.301 63 W HA 0.291 4.951 4.660 0.000 0.000 0.191 63 W C -1.077 175.313 176.519 -0.214 0.000 1.108 63 W CA -0.383 56.828 57.345 -0.223 0.000 1.676 63 W CB 0.511 29.703 29.460 -0.447 0.000 0.650 63 W HN 0.112 nan 8.180 nan 0.000 0.943 64 Y N 2.434 122.704 120.300 -0.051 0.000 2.301 64 Y HA 0.233 4.784 4.550 0.000 0.000 0.325 64 Y C 1.199 177.021 175.900 -0.129 0.000 1.203 64 Y CA 0.065 57.971 58.100 -0.323 0.000 1.255 64 Y CB 0.234 38.189 38.460 -0.841 0.000 1.232 64 Y HN -0.114 nan 8.280 nan 0.000 0.501 65 N N 0.075 118.865 118.700 0.150 0.000 2.503 65 N HA 0.030 4.770 4.740 0.000 0.000 0.210 65 N C -0.835 174.855 175.510 0.300 0.000 1.077 65 N CA 0.442 53.607 53.050 0.192 0.000 0.855 65 N CB 0.498 39.003 38.487 0.030 0.000 1.323 65 N HN 0.614 nan 8.380 nan 0.000 0.452 66 D N 0.533 121.070 120.400 0.229 0.000 2.340 66 D HA 0.347 4.987 4.640 0.000 0.000 0.240 66 D C -0.771 175.599 176.300 0.116 0.000 1.001 66 D CA -0.432 53.648 54.000 0.133 0.000 0.888 66 D CB 2.463 43.260 40.800 -0.004 0.000 1.310 66 D HN -0.113 nan 8.370 nan 0.000 0.474 67 L N 1.724 122.919 121.223 -0.047 0.000 2.325 67 L HA 0.467 4.807 4.340 0.000 0.000 0.281 67 L C -1.692 175.089 176.870 -0.148 0.000 1.004 67 L CA -0.773 53.926 54.840 -0.235 0.000 0.823 67 L CB 1.384 42.941 42.059 -0.836 0.000 1.236 67 L HN 0.227 nan 8.230 nan 0.000 0.415 68 L N 6.459 127.579 121.223 -0.171 0.000 2.265 68 L HA 0.588 4.929 4.340 0.000 0.000 0.289 68 L C -0.945 175.834 176.870 -0.153 0.000 1.033 68 L CA -0.169 54.597 54.840 -0.123 0.000 0.814 68 L CB 1.515 43.489 42.059 -0.141 0.000 1.203 68 L HN 0.432 nan 8.230 nan 0.000 0.423 69 V N 6.128 125.986 119.914 -0.094 0.000 2.407 69 V HA 0.517 4.637 4.120 0.000 0.000 0.278 69 V C 0.225 176.107 176.094 -0.352 0.000 1.037 69 V CA -0.596 61.552 62.300 -0.252 0.000 0.900 69 V CB 1.182 32.896 31.823 -0.182 0.000 0.983 69 V HN 0.673 nan 8.190 nan 0.000 0.459 70 R N 4.174 124.406 120.500 -0.445 0.000 2.393 70 R HA 0.689 5.030 4.340 0.000 0.000 0.310 70 R C -1.390 174.707 176.300 -0.339 0.000 0.968 70 R CA -0.294 55.660 56.100 -0.244 0.000 0.867 70 R CB 1.547 31.794 30.300 -0.089 0.000 1.124 70 R HN 0.533 nan 8.270 nan 0.000 0.450 71 F N -0.118 119.956 119.950 0.206 0.000 2.618 71 F HA 0.253 4.780 4.527 0.000 0.000 0.332 71 F C 1.183 177.112 175.800 0.215 0.000 1.061 71 F CA -0.925 57.200 58.000 0.208 0.000 0.974 71 F CB 1.210 40.329 39.000 0.199 0.000 1.310 71 F HN 0.392 nan 8.300 nan 0.000 0.491 72 D N -0.203 120.414 120.400 0.361 0.000 2.183 72 D HA 0.005 4.645 4.640 0.000 0.000 0.203 72 D C 0.417 176.804 176.300 0.145 0.000 0.969 72 D CA 1.239 55.376 54.000 0.228 0.000 0.842 72 D CB 0.200 41.091 40.800 0.152 0.000 0.957 72 D HN 0.407 nan 8.370 nan 0.000 0.484 73 S N -1.760 113.930 115.700 -0.016 0.000 2.625 73 S HA 0.273 4.743 4.470 0.000 0.000 0.271 73 S C 0.502 174.718 174.600 -0.639 0.000 1.161 73 S CA -0.873 57.038 58.200 -0.481 0.000 0.820 73 S CB 2.418 65.498 63.200 -0.199 0.000 1.137 73 S HN -0.069 nan 8.310 nan 0.000 0.470 74 K N 0.361 120.259 120.400 -0.836 0.000 2.097 74 K HA -0.135 4.186 4.320 0.000 0.000 0.205 74 K C 0.680 177.178 176.600 -0.170 0.000 1.050 74 K CA 2.019 58.119 56.287 -0.313 0.000 0.938 74 K CB -0.608 31.817 32.500 -0.125 0.000 0.718 74 K HN 0.606 nan 8.250 nan 0.000 0.442 75 D N 0.930 121.232 120.400 -0.164 0.000 2.144 75 D HA -0.107 4.533 4.640 0.000 0.000 0.199 75 D C 1.859 178.068 176.300 -0.150 0.000 0.984 75 D CA 1.100 55.024 54.000 -0.126 0.000 0.834 75 D CB -0.000 40.744 40.800 -0.094 0.000 0.955 75 D HN 0.299 nan 8.370 nan 0.000 0.465 76 I N -0.272 120.216 120.570 -0.137 0.000 2.233 76 I HA -0.175 3.995 4.170 0.000 0.000 0.243 76 I C 2.449 178.369 176.117 -0.329 0.000 1.093 76 I CA 0.487 61.704 61.300 -0.138 0.000 1.380 76 I CB -0.187 37.829 38.000 0.027 0.000 1.067 76 I HN -0.082 nan 8.210 nan 0.000 0.413 77 V N 1.117 120.818 119.914 -0.355 0.000 2.407 77 V HA -0.283 3.837 4.120 0.000 0.000 0.248 77 V C 1.840 177.785 176.094 -0.248 0.000 1.055 77 V CA 2.228 64.250 62.300 -0.463 0.000 1.049 77 V CB -0.508 31.248 31.823 -0.111 0.000 0.662 77 V HN 0.384 nan 8.190 nan 0.000 0.455 78 D N -0.231 120.060 120.400 -0.180 0.000 2.263 78 D HA -0.136 4.505 4.640 0.000 0.000 0.208 78 D C 2.178 178.344 176.300 -0.223 0.000 0.971 78 D CA 0.954 54.865 54.000 -0.147 0.000 0.867 78 D CB -0.166 40.570 40.800 -0.108 0.000 0.929 78 D HN 0.496 nan 8.370 nan 0.000 0.492 79 K N -0.607 119.559 120.400 -0.390 0.000 2.148 79 K HA -0.121 4.199 4.320 0.000 0.000 0.204 79 K C 1.152 177.367 176.600 -0.641 0.000 1.050 79 K CA 0.925 56.844 56.287 -0.614 0.000 0.942 79 K CB 0.086 31.968 32.500 -1.030 0.000 0.724 79 K HN 0.288 nan 8.250 nan 0.000 0.446 80 Y N 0.056 120.286 120.300 -0.117 0.000 2.483 80 Y HA 0.172 4.723 4.550 0.000 0.000 0.258 80 Y C 0.444 176.343 175.900 -0.001 0.000 1.083 80 Y CA -0.491 57.584 58.100 -0.042 0.000 1.283 80 Y CB 0.331 38.765 38.460 -0.043 0.000 1.178 80 Y HN -0.219 nan 8.280 nan 0.000 0.515 81 K N 1.118 121.563 120.400 0.074 0.000 2.447 81 K HA 0.242 4.562 4.320 0.000 0.000 0.281 81 K C 1.031 177.676 176.600 0.076 0.000 1.031 81 K CA 1.072 57.406 56.287 0.078 0.000 1.019 81 K CB -0.093 32.433 32.500 0.043 0.000 0.918 81 K HN 0.534 nan 8.250 nan 0.000 0.476 82 G N 3.138 112.014 108.800 0.128 0.000 2.153 82 G HA2 -0.219 3.741 3.960 0.000 0.000 0.252 82 G HA3 -0.219 3.741 3.960 0.000 0.000 0.252 82 G C -0.358 174.589 174.900 0.078 0.000 0.994 82 G CA 0.208 45.373 45.100 0.108 0.000 0.698 82 G HN 0.531 nan 8.290 nan 0.000 0.521 83 K N -0.178 120.292 120.400 0.116 0.000 2.281 83 K HA 0.490 4.810 4.320 0.000 0.000 0.242 83 K C 0.155 176.850 176.600 0.158 0.000 0.971 83 K CA -1.002 55.355 56.287 0.116 0.000 0.834 83 K CB 1.208 33.780 32.500 0.120 0.000 1.181 83 K HN 0.003 nan 8.250 nan 0.000 0.435 84 K N 1.879 122.361 120.400 0.137 0.000 2.383 84 K HA 0.185 4.505 4.320 0.000 0.000 0.286 84 K C 0.250 176.974 176.600 0.207 0.000 1.051 84 K CA -0.142 56.224 56.287 0.131 0.000 0.974 84 K CB 0.271 32.814 32.500 0.071 0.000 0.968 84 K HN 0.510 nan 8.250 nan 0.000 0.475 85 V N -0.755 119.280 119.914 0.201 0.000 3.074 85 V HA 0.566 4.686 4.120 0.000 0.000 0.314 85 V C -0.596 175.600 176.094 0.170 0.000 1.117 85 V CA -1.114 61.322 62.300 0.225 0.000 1.014 85 V CB 2.450 34.418 31.823 0.241 0.000 1.057 85 V HN 0.483 nan 8.190 nan 0.000 0.438 86 D N 1.694 122.190 120.400 0.160 0.000 2.252 86 D HA 0.720 5.361 4.640 0.000 0.000 0.245 86 D C -0.735 175.592 176.300 0.045 0.000 1.009 86 D CA -0.120 53.952 54.000 0.119 0.000 0.870 86 D CB 2.421 43.320 40.800 0.165 0.000 1.251 86 D HN 0.596 nan 8.370 nan 0.000 0.460 87 L N 1.381 122.612 121.223 0.013 0.000 2.346 87 L HA 0.490 4.830 4.340 0.000 0.000 0.274 87 L C -1.239 175.672 176.870 0.069 0.000 1.007 87 L CA -0.984 53.835 54.840 -0.034 0.000 0.818 87 L CB 1.635 43.581 42.059 -0.189 0.000 1.284 87 L HN 0.331 nan 8.230 nan 0.000 0.424 88 Y N 1.963 122.229 120.300 -0.056 0.000 2.301 88 Y HA 0.639 5.190 4.550 0.000 0.000 0.334 88 Y C -0.409 175.463 175.900 -0.046 0.000 1.158 88 Y CA -0.652 57.432 58.100 -0.027 0.000 1.266 88 Y CB 1.544 39.992 38.460 -0.019 0.000 1.153 88 Y HN 0.599 nan 8.280 nan 0.000 0.453 89 G N 1.956 110.777 108.800 0.035 0.000 2.601 89 G HA2 0.646 4.606 3.960 0.000 0.000 0.291 89 G HA3 0.646 4.606 3.960 0.000 0.000 0.291 89 G C -1.863 173.048 174.900 0.018 0.000 1.456 89 G CA -0.377 44.761 45.100 0.064 0.000 0.804 89 G HN 0.811 nan 8.290 nan 0.000 0.499 90 A N -0.087 122.752 122.820 0.031 0.000 2.301 90 A HA 0.785 5.106 4.320 0.000 0.000 0.298 90 A C -0.547 176.992 177.584 -0.074 0.000 1.185 90 A CA -0.513 51.487 52.037 -0.061 0.000 0.830 90 A CB 0.179 19.159 19.000 -0.034 0.000 1.112 90 A HN 1.647 nan 8.150 nan 0.000 0.508 91 Y N -0.150 120.084 120.300 -0.110 0.000 2.549 91 Y HA 0.872 5.422 4.550 0.000 0.000 0.339 91 Y C -0.177 175.530 175.900 -0.323 0.000 1.053 91 Y CA -1.343 56.619 58.100 -0.229 0.000 1.105 91 Y CB 1.374 39.718 38.460 -0.193 0.000 1.258 91 Y HN 1.135 nan 8.280 nan 0.000 0.478 92 A N 0.461 123.094 122.820 -0.311 0.000 2.590 92 A HA 0.525 4.845 4.320 0.000 0.000 0.294 92 A C 0.612 177.895 177.584 -0.502 0.000 1.046 92 A CA -0.433 51.306 52.037 -0.496 0.000 0.684 92 A CB 0.593 18.851 19.000 -1.236 0.000 1.279 92 A HN 1.418 nan 8.150 nan 0.000 0.415 93 G N -0.106 108.535 108.800 -0.265 0.000 2.432 93 G HA2 -0.100 3.860 3.960 0.000 0.000 0.219 93 G HA3 -0.100 3.860 3.960 0.000 0.000 0.219 93 G C 1.057 175.922 174.900 -0.058 0.000 1.135 93 G CA 1.850 46.896 45.100 -0.091 0.000 0.767 93 G HN 1.427 nan 8.290 nan 0.000 0.550 94 Y N -0.097 120.221 120.300 0.030 0.000 2.680 94 Y HA 0.219 4.769 4.550 0.000 0.000 0.303 94 Y C 2.118 178.022 175.900 0.006 0.000 1.166 94 Y CA 0.531 58.645 58.100 0.023 0.000 1.344 94 Y CB -0.282 38.196 38.460 0.031 0.000 1.002 94 Y HN 0.279 nan 8.280 nan 0.000 0.537 95 Q N -0.209 119.490 119.800 -0.168 0.000 2.319 95 Q HA 0.182 4.522 4.340 0.000 0.000 0.202 95 Q C 0.037 175.921 176.000 -0.192 0.000 0.896 95 Q CA -0.178 55.530 55.803 -0.160 0.000 0.942 95 Q CB 0.271 28.770 28.738 -0.397 0.000 1.083 95 Q HN 0.419 nan 8.270 nan 0.000 0.510 96 c N 1.301 119.832 118.600 -0.115 0.000 2.466 96 c HA 0.635 5.206 4.570 0.000 0.000 0.379 96 c C 1.007 175.106 174.090 0.016 0.000 1.251 96 c CA -1.058 55.226 56.329 -0.075 0.000 2.263 96 c CB 0.340 42.812 42.510 -0.063 0.000 2.511 96 c HN 0.447 nan 8.230 nan 0.000 0.573 97 A N 1.964 124.809 122.820 0.041 0.000 2.313 97 A HA 0.602 4.922 4.320 0.000 0.000 0.261 97 A C 0.748 178.381 177.584 0.083 0.000 1.090 97 A CA 0.203 52.282 52.037 0.071 0.000 0.807 97 A CB -0.195 18.851 19.000 0.076 0.000 1.055 97 A HN 1.250 nan 8.150 nan 0.000 0.492 98 G N -1.148 107.696 108.800 0.074 0.000 2.414 98 G HA2 0.493 4.453 3.960 0.000 0.000 0.236 98 G HA3 0.493 4.453 3.960 0.000 0.000 0.236 98 G C 1.164 176.127 174.900 0.104 0.000 1.293 98 G CA 0.541 45.687 45.100 0.076 0.000 0.869 98 G HN 2.319 nan 8.290 nan 0.000 0.556 99 G N 1.000 109.868 108.800 0.113 0.000 2.159 99 G HA2 -0.246 3.714 3.960 0.000 0.000 0.256 99 G HA3 -0.246 3.714 3.960 0.000 0.000 0.256 99 G C 0.589 175.639 174.900 0.250 0.000 0.977 99 G CA 0.562 45.755 45.100 0.156 0.000 0.652 99 G HN 1.069 nan 8.290 nan 0.000 0.531 100 T N 2.488 117.147 114.554 0.174 0.000 2.919 100 T HA 0.462 4.812 4.350 0.000 0.000 0.302 100 T C -1.703 172.944 174.700 -0.089 0.000 1.031 100 T CA -0.318 61.789 62.100 0.012 0.000 1.127 100 T CB 1.235 70.085 68.868 -0.030 0.000 0.952 100 T HN 0.133 nan 8.240 nan 0.000 0.540 101 P HA 0.068 nan 4.420 nan 0.000 0.266 101 P C 0.351 177.612 177.300 -0.065 0.000 1.195 101 P CA -0.353 62.654 63.100 -0.156 0.000 0.768 101 P CB 0.347 31.899 31.700 -0.248 0.000 0.838 102 N N 3.042 121.743 118.700 0.002 0.000 2.292 102 N HA -0.123 4.617 4.740 0.000 0.000 0.242 102 N C 0.506 176.016 175.510 -0.001 0.000 1.243 102 N CA 0.849 53.939 53.050 0.068 0.000 0.851 102 N CB 0.099 38.603 38.487 0.028 0.000 1.093 102 N HN 0.407 nan 8.380 nan 0.000 0.450 103 K N -1.227 119.202 120.400 0.048 0.000 3.209 103 K HA -0.160 4.161 4.320 0.000 0.000 0.289 103 K C -0.544 176.095 176.600 0.066 0.000 1.191 103 K CA 0.730 56.965 56.287 -0.088 0.000 0.851 103 K CB -1.660 30.598 32.500 -0.402 0.000 1.242 103 K HN 0.519 nan 8.250 nan 0.000 0.480 104 T N 0.576 115.156 114.554 0.044 0.000 2.824 104 T HA 0.612 4.962 4.350 0.000 0.000 0.280 104 T C -0.123 174.443 174.700 -0.224 0.000 0.995 104 T CA -0.250 61.800 62.100 -0.083 0.000 1.009 104 T CB 1.667 70.428 68.868 -0.178 0.000 0.955 104 T HN 0.327 nan 8.240 nan 0.000 0.452 105 A N 1.617 124.159 122.820 -0.463 0.000 2.340 105 A HA 0.710 5.030 4.320 0.000 0.000 0.331 105 A C -0.290 177.037 177.584 -0.428 0.000 1.140 105 A CA -0.623 50.943 52.037 -0.784 0.000 0.801 105 A CB 0.672 18.820 19.000 -1.420 0.000 1.234 105 A HN 0.937 nan 8.150 nan 0.000 0.469 106 c N 1.584 119.957 118.600 -0.379 0.000 2.456 106 c HA 0.807 5.378 4.570 0.000 0.000 0.325 106 c C 0.067 173.948 174.090 -0.348 0.000 1.217 106 c CA -0.405 55.718 56.329 -0.344 0.000 1.687 106 c CB 0.758 43.050 42.510 -0.363 0.000 2.270 106 c HN 0.949 nan 8.230 nan 0.000 0.499 107 M N 2.206 121.603 119.600 -0.338 0.000 2.530 107 M HA 0.575 5.055 4.480 0.000 0.000 0.307 107 M C -1.944 174.163 176.300 -0.322 0.000 1.161 107 M CA -0.298 54.841 55.300 -0.268 0.000 0.903 107 M CB 1.500 34.001 32.600 -0.164 0.000 1.711 107 M HN 0.703 nan 8.290 nan 0.000 0.451 108 Y N 3.537 123.784 120.300 -0.087 0.000 2.404 108 Y HA 0.589 5.139 4.550 0.000 0.000 0.344 108 Y C 1.049 176.894 175.900 -0.091 0.000 0.970 108 Y CA 0.875 58.921 58.100 -0.089 0.000 1.180 108 Y CB 0.729 39.196 38.460 0.012 0.000 1.138 108 Y HN 1.034 nan 8.280 nan 0.000 0.510 109 G N 2.282 111.000 108.800 -0.137 0.000 2.566 109 G HA2 0.011 3.972 3.960 0.000 0.000 0.280 109 G HA3 0.011 3.972 3.960 0.000 0.000 0.280 109 G C 0.926 175.775 174.900 -0.085 0.000 1.225 109 G CA 0.232 45.276 45.100 -0.093 0.000 0.966 109 G HN 1.778 nan 8.290 nan 0.000 0.560 110 G N -3.112 105.678 108.800 -0.016 0.000 2.157 110 G HA2 0.116 4.076 3.960 0.000 0.000 0.248 110 G HA3 0.116 4.076 3.960 0.000 0.000 0.248 110 G C 0.342 175.214 174.900 -0.047 0.000 0.979 110 G CA 1.033 46.118 45.100 -0.025 0.000 0.650 110 G HN 1.894 nan 8.290 nan 0.000 0.529 111 V N 1.387 121.237 119.914 -0.106 0.000 2.547 111 V HA 0.861 4.981 4.120 0.000 0.000 0.299 111 V C 0.491 176.407 176.094 -0.297 0.000 1.040 111 V CA 0.202 62.369 62.300 -0.222 0.000 0.913 111 V CB 1.808 33.420 31.823 -0.352 0.000 0.992 111 V HN 0.827 nan 8.190 nan 0.000 0.449 112 T N 1.522 116.021 114.554 -0.092 0.000 2.909 112 T HA 0.689 5.039 4.350 0.000 0.000 0.299 112 T C -0.638 174.191 174.700 0.215 0.000 1.073 112 T CA -0.797 61.356 62.100 0.088 0.000 0.999 112 T CB 1.272 70.189 68.868 0.081 0.000 1.098 112 T HN 0.343 nan 8.240 nan 0.000 0.477 113 L N 2.474 123.893 121.223 0.327 0.000 2.525 113 L HA 0.149 4.489 4.340 0.000 0.000 0.278 113 L C 1.906 178.893 176.870 0.195 0.000 1.218 113 L CA -0.280 54.717 54.840 0.262 0.000 0.878 113 L CB 0.220 42.390 42.059 0.186 0.000 1.127 113 L HN 0.901 nan 8.230 nan 0.000 0.492 114 H N 1.228 120.364 119.070 0.110 0.000 2.343 114 H HA -0.022 4.534 4.556 0.000 0.000 0.303 114 H C 0.164 175.529 175.328 0.062 0.000 1.068 114 H CA 0.666 56.762 56.048 0.080 0.000 1.359 114 H CB 0.322 30.130 29.762 0.076 0.000 1.402 114 H HN 0.576 nan 8.280 nan 0.000 0.515 115 D N 1.625 122.086 120.400 0.103 0.000 2.458 115 D HA -0.032 4.608 4.640 0.000 0.000 0.243 115 D C 0.241 176.521 176.300 -0.034 0.000 1.146 115 D CA 0.447 54.467 54.000 0.034 0.000 0.877 115 D CB 0.221 41.080 40.800 0.098 0.000 1.176 115 D HN 0.452 nan 8.370 nan 0.000 0.461 116 N N 1.750 120.410 118.700 -0.068 0.000 2.708 116 N HA -0.266 4.475 4.740 0.000 0.000 0.251 116 N C 0.322 175.795 175.510 -0.062 0.000 1.123 116 N CA 0.534 53.554 53.050 -0.050 0.000 0.739 116 N CB -1.207 37.271 38.487 -0.015 0.000 1.113 116 N HN 0.462 nan 8.380 nan 0.000 0.561 117 N N 0.221 118.853 118.700 -0.114 0.000 2.220 117 N HA 0.074 4.814 4.740 0.000 0.000 0.195 117 N C 0.247 175.708 175.510 -0.082 0.000 1.123 117 N CA -0.069 52.934 53.050 -0.077 0.000 0.874 117 N CB 0.440 38.896 38.487 -0.051 0.000 0.995 117 N HN 0.280 nan 8.380 nan 0.000 0.498 118 R N 0.910 121.342 120.500 -0.114 0.000 2.298 118 R HA 0.254 4.594 4.340 0.000 0.000 0.310 118 R C -0.527 175.748 176.300 -0.041 0.000 1.068 118 R CA -0.379 55.676 56.100 -0.076 0.000 0.957 118 R CB 0.406 30.654 30.300 -0.088 0.000 1.003 118 R HN 0.133 nan 8.270 nan 0.000 0.454 119 L N 3.423 124.631 121.223 -0.024 0.000 2.417 119 L HA 0.109 4.449 4.340 0.000 0.000 0.268 119 L C 1.448 178.312 176.870 -0.009 0.000 1.158 119 L CA -0.117 54.715 54.840 -0.014 0.000 0.819 119 L CB 1.467 43.520 42.059 -0.010 0.000 1.112 119 L HN 0.830 nan 8.230 nan 0.000 0.458 120 T N -0.257 114.292 114.554 -0.007 0.000 2.857 120 T HA -0.102 4.248 4.350 0.000 0.000 0.266 120 T C 0.609 175.309 174.700 -0.000 0.000 1.048 120 T CA 0.950 63.048 62.100 -0.003 0.000 1.139 120 T CB -0.040 68.827 68.868 -0.002 0.000 0.874 120 T HN 0.518 nan 8.240 nan 0.000 0.455 121 E N 1.782 121.981 120.200 -0.001 0.000 2.151 121 E HA 0.203 4.553 4.350 0.000 0.000 0.275 121 E C -0.591 176.009 176.600 -0.000 0.000 0.936 121 E CA -0.408 55.992 56.400 -0.000 0.000 0.777 121 E CB 1.070 30.769 29.700 -0.002 0.000 1.108 121 E HN 0.298 nan 8.360 nan 0.000 0.401 122 E N 3.837 124.038 120.200 0.002 0.000 2.465 122 E HA -0.099 4.252 4.350 0.000 0.000 0.260 122 E C -0.700 175.899 176.600 -0.001 0.000 0.980 122 E CA -0.055 56.346 56.400 0.003 0.000 0.927 122 E CB 0.577 30.282 29.700 0.007 0.000 0.934 122 E HN 0.152 nan 8.360 nan 0.000 0.459 123 K N 4.227 124.625 120.400 -0.003 0.000 2.285 123 K HA 0.134 4.455 4.320 0.000 0.000 0.286 123 K C -0.974 175.622 176.600 -0.007 0.000 1.072 123 K CA -0.219 56.066 56.287 -0.005 0.000 0.913 123 K CB 0.661 33.158 32.500 -0.004 0.000 1.067 123 K HN 0.283 nan 8.250 nan 0.000 0.479 124 K N 3.312 123.707 120.400 -0.009 0.000 2.276 124 K HA 0.221 4.541 4.320 0.000 0.000 0.285 124 K C -0.784 175.809 176.600 -0.012 0.000 1.062 124 K CA -0.751 55.527 56.287 -0.015 0.000 0.918 124 K CB 1.338 33.825 32.500 -0.022 0.000 1.055 124 K HN 0.276 nan 8.250 nan 0.000 0.477 125 V N 6.335 126.244 119.914 -0.009 0.000 2.372 125 V HA 0.123 4.243 4.120 0.000 0.000 0.261 125 V C -2.065 174.028 176.094 -0.002 0.000 1.055 125 V CA -2.008 60.298 62.300 0.010 0.000 0.930 125 V CB 0.371 32.210 31.823 0.027 0.000 1.031 125 V HN 0.628 nan 8.190 nan 0.000 0.479 126 P HA 0.232 nan 4.420 nan 0.000 0.266 126 P C -0.523 176.766 177.300 -0.018 0.000 1.195 126 P CA 0.187 63.270 63.100 -0.028 0.000 0.768 126 P CB 0.537 32.215 31.700 -0.036 0.000 0.838 127 I N 2.973 123.488 120.570 -0.091 0.000 2.406 127 I HA 0.259 4.429 4.170 0.000 0.000 0.290 127 I C 0.090 176.081 176.117 -0.211 0.000 0.999 127 I CA -0.502 60.727 61.300 -0.117 0.000 1.124 127 I CB 1.394 39.305 38.000 -0.147 0.000 1.289 127 I HN 0.207 nan 8.210 nan 0.000 0.441 128 N N 7.118 125.670 118.700 -0.247 0.000 2.426 128 N HA 0.541 5.282 4.740 0.000 0.000 0.257 128 N C -1.106 174.009 175.510 -0.658 0.000 1.002 128 N CA -0.464 52.258 53.050 -0.547 0.000 0.942 128 N CB 1.561 39.713 38.487 -0.559 0.000 1.112 128 N HN 0.413 nan 8.380 nan 0.000 0.499 129 L N 2.879 123.682 121.223 -0.700 0.000 2.362 129 L HA 0.581 4.921 4.340 0.000 0.000 0.275 129 L C -1.278 175.247 176.870 -0.575 0.000 0.998 129 L CA -0.636 53.911 54.840 -0.487 0.000 0.820 129 L CB 1.197 43.117 42.059 -0.232 0.000 1.270 129 L HN 0.517 nan 8.230 nan 0.000 0.415 130 W N 6.284 127.428 121.300 -0.261 0.000 2.632 130 W HA 0.421 5.081 4.660 0.000 0.000 0.328 130 W C -1.082 175.282 176.519 -0.258 0.000 1.044 130 W CA -0.906 56.325 57.345 -0.190 0.000 1.225 130 W CB 2.098 31.488 29.460 -0.117 0.000 1.396 130 W HN 0.247 nan 8.180 nan 0.000 0.499 131 L N 5.022 126.243 121.223 -0.004 0.000 2.316 131 L HA 0.335 4.675 4.340 0.000 0.000 0.280 131 L C 0.214 177.058 176.870 -0.044 0.000 1.006 131 L CA 0.066 54.837 54.840 -0.115 0.000 0.836 131 L CB 0.559 42.556 42.059 -0.103 0.000 1.221 131 L HN 0.472 nan 8.230 nan 0.000 0.418 132 D N 4.555 124.890 120.400 -0.108 0.000 2.708 132 D HA -0.211 4.429 4.640 0.000 0.000 0.236 132 D C 1.118 177.465 176.300 0.078 0.000 1.146 132 D CA 1.455 55.474 54.000 0.032 0.000 0.662 132 D CB -1.010 39.830 40.800 0.067 0.000 1.059 132 D HN 1.251 nan 8.370 nan 0.000 0.428 133 G N -0.560 108.285 108.800 0.076 0.000 2.234 133 G HA2 -0.382 3.579 3.960 0.000 0.000 0.260 133 G HA3 -0.382 3.579 3.960 0.000 0.000 0.260 133 G C 0.378 175.432 174.900 0.257 0.000 0.987 133 G CA 0.884 46.061 45.100 0.129 0.000 0.625 133 G HN 0.598 nan 8.290 nan 0.000 0.532 134 K N 1.296 121.827 120.400 0.218 0.000 2.211 134 K HA 0.603 4.923 4.320 0.000 0.000 0.275 134 K C 0.358 177.052 176.600 0.157 0.000 1.024 134 K CA -0.667 55.737 56.287 0.195 0.000 0.887 134 K CB 0.978 33.538 32.500 0.101 0.000 1.084 134 K HN 0.344 nan 8.250 nan 0.000 0.463 135 Q N 3.175 123.021 119.800 0.078 0.000 2.330 135 Q HA 0.070 4.410 4.340 0.000 0.000 0.279 135 Q C -0.846 175.060 176.000 -0.156 0.000 1.024 135 Q CA 0.643 56.282 55.803 -0.274 0.000 0.900 135 Q CB 0.407 28.922 28.738 -0.372 0.000 1.221 135 Q HN 0.743 nan 8.270 nan 0.000 0.396 136 N N 1.525 120.113 118.700 -0.186 0.000 2.314 136 N HA 0.300 5.040 4.740 0.000 0.000 0.304 136 N C -1.337 174.116 175.510 -0.095 0.000 1.073 136 N CA -0.736 52.275 53.050 -0.065 0.000 0.822 136 N CB 1.649 40.172 38.487 0.059 0.000 1.280 136 N HN 0.502 nan 8.380 nan 0.000 0.489 137 T N 1.190 115.712 114.554 -0.054 0.000 2.916 137 T HA 0.169 4.520 4.350 0.000 0.000 0.303 137 T C 0.013 174.694 174.700 -0.032 0.000 1.025 137 T CA -0.149 61.911 62.100 -0.066 0.000 1.142 137 T CB 0.580 69.421 68.868 -0.045 0.000 0.947 137 T HN 0.065 nan 8.240 nan 0.000 0.544 138 V N 5.957 125.816 119.914 -0.090 0.000 2.483 138 V HA 0.331 4.451 4.120 0.000 0.000 0.297 138 V C -2.179 173.812 176.094 -0.172 0.000 1.027 138 V CA -2.142 60.075 62.300 -0.138 0.000 0.855 138 V CB 1.359 33.053 31.823 -0.216 0.000 0.995 138 V HN 0.725 nan 8.190 nan 0.000 0.424 139 P HA 0.014 nan 4.420 nan 0.000 0.261 139 P C 0.675 177.884 177.300 -0.152 0.000 1.173 139 P CA -0.135 62.886 63.100 -0.132 0.000 0.760 139 P CB 0.604 32.241 31.700 -0.106 0.000 0.783 140 L N 3.564 124.725 121.223 -0.103 0.000 2.265 140 L HA -0.168 4.172 4.340 0.000 0.000 0.215 140 L C 1.360 178.183 176.870 -0.079 0.000 1.117 140 L CA 1.900 56.686 54.840 -0.090 0.000 0.782 140 L CB -0.788 41.233 42.059 -0.064 0.000 0.914 140 L HN 0.306 nan 8.230 nan 0.000 0.441 141 E N -2.021 118.136 120.200 -0.071 0.000 2.502 141 E HA -0.014 4.336 4.350 0.000 0.000 0.194 141 E C 1.795 178.359 176.600 -0.062 0.000 1.062 141 E CA 0.698 57.069 56.400 -0.049 0.000 0.867 141 E CB -0.632 29.053 29.700 -0.026 0.000 0.888 141 E HN 0.332 nan 8.360 nan 0.000 0.510 142 T N 0.111 114.590 114.554 -0.126 0.000 2.684 142 T HA -0.067 4.283 4.350 0.000 0.000 0.267 142 T C 0.769 175.426 174.700 -0.071 0.000 1.036 142 T CA 0.976 62.977 62.100 -0.165 0.000 1.148 142 T CB 0.038 68.647 68.868 -0.431 0.000 0.863 142 T HN 0.010 nan 8.240 nan 0.000 0.436 143 V N 2.981 122.858 119.914 -0.063 0.000 2.448 143 V HA 0.501 4.621 4.120 0.000 0.000 0.295 143 V C -0.402 175.683 176.094 -0.015 0.000 1.025 143 V CA -0.974 61.318 62.300 -0.013 0.000 0.859 143 V CB 1.589 33.416 31.823 0.007 0.000 0.988 143 V HN 0.445 nan 8.190 nan 0.000 0.431 144 K N 1.881 122.275 120.400 -0.010 0.000 2.512 144 K HA 0.892 5.212 4.320 0.000 0.000 0.263 144 K C -1.118 175.465 176.600 -0.028 0.000 0.966 144 K CA -0.759 55.521 56.287 -0.012 0.000 0.851 144 K CB 2.649 35.150 32.500 0.002 0.000 1.395 144 K HN 0.483 nan 8.250 nan 0.000 0.440 145 T N -0.228 114.311 114.554 -0.025 0.000 2.889 145 T HA 0.313 4.664 4.350 0.000 0.000 0.315 145 T C -0.873 173.819 174.700 -0.013 0.000 1.291 145 T CA -0.760 61.318 62.100 -0.037 0.000 1.028 145 T CB 1.260 70.086 68.868 -0.070 0.000 1.235 145 T HN 0.677 nan 8.240 nan 0.000 0.491 146 N N 2.108 120.806 118.700 -0.002 0.000 2.230 146 N HA 0.160 4.900 4.740 0.000 0.000 0.202 146 N C -0.419 175.086 175.510 -0.008 0.000 1.119 146 N CA 0.062 53.114 53.050 0.002 0.000 0.851 146 N CB 0.586 39.084 38.487 0.018 0.000 0.990 146 N HN 0.459 nan 8.380 nan 0.000 0.497 147 K N 0.668 121.059 120.400 -0.015 0.000 2.159 147 K HA 0.308 4.628 4.320 0.000 0.000 0.266 147 K C 0.750 177.340 176.600 -0.016 0.000 0.975 147 K CA -0.458 55.818 56.287 -0.017 0.000 0.865 147 K CB 2.180 34.670 32.500 -0.017 0.000 1.087 147 K HN -0.154 nan 8.250 nan 0.000 0.446 148 K N 0.817 121.209 120.400 -0.014 0.000 2.031 148 K HA -0.014 4.306 4.320 0.000 0.000 0.205 148 K C 0.258 176.856 176.600 -0.002 0.000 1.049 148 K CA 0.933 57.215 56.287 -0.008 0.000 0.939 148 K CB 0.115 32.611 32.500 -0.008 0.000 0.717 148 K HN 0.435 nan 8.250 nan 0.000 0.438 149 N N 1.305 120.007 118.700 0.004 0.000 2.469 149 N HA 0.150 4.890 4.740 0.000 0.000 0.253 149 N C -1.467 174.047 175.510 0.007 0.000 0.970 149 N CA -0.084 52.974 53.050 0.014 0.000 0.940 149 N CB 2.114 40.622 38.487 0.034 0.000 1.128 149 N HN -0.139 nan 8.380 nan 0.000 0.503 150 V N 2.066 121.972 119.914 -0.015 0.000 2.769 150 V HA 0.456 4.576 4.120 0.000 0.000 0.312 150 V C 0.313 176.368 176.094 -0.066 0.000 1.061 150 V CA -0.576 61.695 62.300 -0.048 0.000 0.931 150 V CB 1.957 33.734 31.823 -0.077 0.000 1.010 150 V HN 0.771 nan 8.190 nan 0.000 0.433 151 T N 2.983 117.482 114.554 -0.090 0.000 2.926 151 T HA 0.211 4.562 4.350 0.000 0.000 0.307 151 T C 1.164 175.740 174.700 -0.207 0.000 1.059 151 T CA 0.076 62.110 62.100 -0.111 0.000 1.122 151 T CB 1.291 70.095 68.868 -0.106 0.000 0.972 151 T HN 0.518 nan 8.240 nan 0.000 0.545 152 V N 2.390 122.164 119.914 -0.234 0.000 2.392 152 V HA -0.213 3.907 4.120 0.000 0.000 0.249 152 V C 3.003 178.825 176.094 -0.454 0.000 1.059 152 V CA 2.260 64.293 62.300 -0.446 0.000 1.051 152 V CB -1.111 30.449 31.823 -0.438 0.000 0.658 152 V HN 1.065 nan 8.190 nan 0.000 0.455 153 Q N 0.304 119.813 119.800 -0.485 0.000 2.077 153 Q HA -0.326 4.015 4.340 0.000 0.000 0.206 153 Q C 2.309 178.081 176.000 -0.381 0.000 0.989 153 Q CA 2.537 57.866 55.803 -0.791 0.000 0.853 153 Q CB -0.259 27.972 28.738 -0.845 0.000 0.907 153 Q HN 0.787 nan 8.270 nan 0.000 0.418 154 E N -0.145 119.863 120.200 -0.320 0.000 2.085 154 E HA -0.212 4.138 4.350 0.000 0.000 0.194 154 E C 2.023 178.416 176.600 -0.345 0.000 0.994 154 E CA 1.394 57.482 56.400 -0.520 0.000 0.801 154 E CB -0.133 29.109 29.700 -0.764 0.000 0.743 154 E HN 0.499 nan 8.360 nan 0.000 0.453 155 L N 0.424 121.516 121.223 -0.219 0.000 2.072 155 L HA -0.107 4.233 4.340 0.000 0.000 0.205 155 L C 2.413 179.388 176.870 0.175 0.000 1.079 155 L CA 1.094 55.924 54.840 -0.017 0.000 0.752 155 L CB -0.360 41.727 42.059 0.046 0.000 0.906 155 L HN 0.174 nan 8.230 nan 0.000 0.436 156 D N 0.391 120.882 120.400 0.152 0.000 2.144 156 D HA -0.127 4.513 4.640 0.000 0.000 0.200 156 D C 2.347 178.848 176.300 0.336 0.000 0.978 156 D CA 1.023 55.258 54.000 0.391 0.000 0.833 156 D CB 0.067 41.144 40.800 0.461 0.000 0.961 156 D HN 0.150 nan 8.370 nan 0.000 0.470 157 L N 0.051 121.452 121.223 0.297 0.000 2.042 157 L HA -0.202 4.139 4.340 0.000 0.000 0.210 157 L C 2.616 179.680 176.870 0.323 0.000 1.076 157 L CA 1.233 56.313 54.840 0.399 0.000 0.749 157 L CB -0.395 41.880 42.059 0.360 0.000 0.893 157 L HN 0.112 nan 8.230 nan 0.000 0.432 158 Q N -0.570 119.370 119.800 0.233 0.000 2.079 158 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 158 Q C 2.439 178.562 176.000 0.206 0.000 0.974 158 Q CA 1.465 57.389 55.803 0.202 0.000 0.840 158 Q CB -0.231 28.582 28.738 0.125 0.000 0.898 158 Q HN 0.559 nan 8.270 nan 0.000 0.430 159 A N 1.411 124.350 122.820 0.199 0.000 1.873 159 A HA -0.166 4.155 4.320 0.000 0.000 0.215 159 A C 1.994 179.689 177.584 0.186 0.000 1.186 159 A CA 1.166 53.312 52.037 0.182 0.000 0.616 159 A CB -0.331 18.762 19.000 0.156 0.000 0.823 159 A HN 0.187 nan 8.150 nan 0.000 0.442 160 R N -0.971 119.612 120.500 0.138 0.000 2.148 160 R HA -0.041 4.299 4.340 0.000 0.000 0.223 160 R C 2.374 178.760 176.300 0.143 0.000 1.088 160 R CA 1.077 57.197 56.100 0.033 0.000 0.985 160 R CB -0.278 29.863 30.300 -0.265 0.000 0.880 160 R HN 0.586 nan 8.270 nan 0.000 0.451 161 R N 0.305 120.960 120.500 0.258 0.000 2.096 161 R HA -0.197 4.143 4.340 0.000 0.000 0.235 161 R C 2.027 178.473 176.300 0.244 0.000 1.127 161 R CA 1.440 57.724 56.100 0.305 0.000 0.968 161 R CB -0.293 30.189 30.300 0.304 0.000 0.861 161 R HN 0.219 nan 8.270 nan 0.000 0.440 162 Y N 1.066 121.434 120.300 0.114 0.000 2.242 162 Y HA -0.109 4.441 4.550 0.000 0.000 0.291 162 Y C 1.747 177.678 175.900 0.051 0.000 1.137 162 Y CA 1.464 59.608 58.100 0.074 0.000 1.181 162 Y CB -0.157 38.341 38.460 0.063 0.000 0.989 162 Y HN 0.020 nan 8.280 nan 0.000 0.527 163 L N -0.036 121.176 121.223 -0.018 0.000 2.083 163 L HA -0.226 4.114 4.340 0.000 0.000 0.209 163 L C 2.518 179.280 176.870 -0.179 0.000 1.083 163 L CA 1.701 56.490 54.840 -0.085 0.000 0.752 163 L CB -0.679 41.328 42.059 -0.085 0.000 0.899 163 L HN 0.241 nan 8.230 nan 0.000 0.433 164 Q N 0.629 120.305 119.800 -0.206 0.000 2.046 164 Q HA -0.250 4.090 4.340 0.000 0.000 0.200 164 Q C 2.018 177.765 176.000 -0.423 0.000 0.975 164 Q CA 1.844 57.439 55.803 -0.347 0.000 0.836 164 Q CB -0.064 28.409 28.738 -0.441 0.000 0.896 164 Q HN 0.320 nan 8.270 nan 0.000 0.428 165 E N -0.124 119.873 120.200 -0.338 0.000 2.077 165 E HA -0.182 4.169 4.350 0.000 0.000 0.193 165 E C 1.657 178.059 176.600 -0.330 0.000 0.989 165 E CA 1.659 57.913 56.400 -0.245 0.000 0.800 165 E CB -0.117 29.559 29.700 -0.039 0.000 0.746 165 E HN 0.216 nan 8.360 nan 0.000 0.452 166 K N -1.376 118.703 120.400 -0.535 0.000 2.128 166 K HA 0.006 4.326 4.320 0.000 0.000 0.202 166 K C 0.982 177.115 176.600 -0.778 0.000 1.050 166 K CA 1.133 56.973 56.287 -0.745 0.000 0.966 166 K CB -0.141 31.638 32.500 -1.201 0.000 0.759 166 K HN 0.204 nan 8.250 nan 0.000 0.454 167 Y N 0.751 120.877 120.300 -0.289 0.000 2.481 167 Y HA 0.324 4.874 4.550 0.000 0.000 0.247 167 Y C -0.351 175.452 175.900 -0.161 0.000 1.151 167 Y CA -0.507 57.479 58.100 -0.191 0.000 1.238 167 Y CB 0.263 38.617 38.460 -0.176 0.000 1.179 167 Y HN 0.028 nan 8.280 nan 0.000 0.524 168 N N 0.751 119.385 118.700 -0.111 0.000 2.725 168 N HA -0.218 4.522 4.740 0.000 0.000 0.251 168 N C 1.017 176.490 175.510 -0.062 0.000 1.031 168 N CA 0.723 53.712 53.050 -0.103 0.000 0.720 168 N CB -1.266 37.201 38.487 -0.034 0.000 0.930 168 N HN 0.388 nan 8.380 nan 0.000 0.543 169 L N -0.326 120.804 121.223 -0.155 0.000 2.013 169 L HA -0.165 4.176 4.340 0.000 0.000 0.212 169 L C 1.295 178.049 176.870 -0.192 0.000 1.073 169 L CA 2.057 56.740 54.840 -0.263 0.000 0.753 169 L CB -0.274 41.406 42.059 -0.632 0.000 0.890 169 L HN 0.368 nan 8.230 nan 0.000 0.432 170 Y N -1.109 119.228 120.300 0.062 0.000 2.658 170 Y HA 0.322 4.873 4.550 0.000 0.000 0.276 170 Y C 0.629 176.597 175.900 0.114 0.000 1.167 170 Y CA -1.323 56.850 58.100 0.122 0.000 1.230 170 Y CB -0.838 37.676 38.460 0.089 0.000 1.144 170 Y HN 0.157 nan 8.280 nan 0.000 0.529 171 N N 0.378 119.193 118.700 0.191 0.000 2.467 171 N HA 0.117 4.857 4.740 0.000 0.000 0.262 171 N C 0.251 175.889 175.510 0.213 0.000 1.234 171 N CA -0.067 53.099 53.050 0.194 0.000 0.952 171 N CB 0.692 39.273 38.487 0.157 0.000 1.158 171 N HN 0.178 nan 8.380 nan 0.000 0.463 172 S N -0.064 115.782 115.700 0.242 0.000 2.589 172 S HA 0.091 4.562 4.470 0.000 0.000 0.265 172 S C 0.473 175.130 174.600 0.095 0.000 1.342 172 S CA -0.461 57.831 58.200 0.155 0.000 1.005 172 S CB 0.608 63.887 63.200 0.132 0.000 0.909 172 S HN 0.405 nan 8.310 nan 0.000 0.555 173 D N 0.673 121.090 120.400 0.029 0.000 2.149 173 D HA -0.126 4.514 4.640 0.000 0.000 0.198 173 D C 2.050 178.324 176.300 -0.043 0.000 0.990 173 D CA 1.584 55.583 54.000 -0.003 0.000 0.839 173 D CB -0.833 39.953 40.800 -0.023 0.000 0.948 173 D HN 0.573 nan 8.370 nan 0.000 0.460 174 V N -1.525 118.309 119.914 -0.133 0.000 2.759 174 V HA -0.128 3.992 4.120 0.000 0.000 0.256 174 V C 1.079 176.984 176.094 -0.316 0.000 1.080 174 V CA 1.147 63.284 62.300 -0.272 0.000 1.101 174 V CB -0.858 30.704 31.823 -0.435 0.000 0.698 174 V HN -0.084 nan 8.190 nan 0.000 0.477 175 F N 1.623 121.587 119.950 0.023 0.000 2.986 175 F HA 0.455 4.982 4.527 0.000 0.000 0.297 175 F C 0.892 176.702 175.800 0.016 0.000 1.210 175 F CA -0.720 57.294 58.000 0.023 0.000 1.346 175 F CB -1.056 37.965 39.000 0.034 0.000 1.007 175 F HN 0.303 nan 8.300 nan 0.000 0.512 176 D N 0.166 120.648 120.400 0.137 0.000 2.945 176 D HA -0.169 4.471 4.640 0.000 0.000 0.225 176 D C 0.821 177.167 176.300 0.076 0.000 1.158 176 D CA 1.028 55.079 54.000 0.085 0.000 0.805 176 D CB -0.894 39.950 40.800 0.073 0.000 1.098 176 D HN 0.496 nan 8.370 nan 0.000 0.426 177 G N 0.857 109.710 108.800 0.088 0.000 2.639 177 G HA2 0.250 4.211 3.960 0.000 0.000 0.312 177 G HA3 0.250 4.211 3.960 0.000 0.000 0.312 177 G C 1.108 176.044 174.900 0.060 0.000 0.911 177 G CA -0.460 44.690 45.100 0.083 0.000 1.410 177 G HN 0.029 nan 8.290 nan 0.000 0.469 178 K N 1.406 121.842 120.400 0.059 0.000 2.314 178 K HA 0.028 4.348 4.320 0.000 0.000 0.198 178 K C 1.123 177.747 176.600 0.039 0.000 1.045 178 K CA 0.101 56.415 56.287 0.044 0.000 0.988 178 K CB 0.276 32.807 32.500 0.051 0.000 0.783 178 K HN 0.365 nan 8.250 nan 0.000 0.484 179 V N 3.420 123.371 119.914 0.060 0.000 2.521 179 V HA -0.010 4.110 4.120 0.000 0.000 0.286 179 V C 1.234 177.337 176.094 0.014 0.000 1.034 179 V CA 0.334 62.676 62.300 0.070 0.000 1.045 179 V CB 1.162 33.045 31.823 0.100 0.000 0.974 179 V HN 0.216 nan 8.190 nan 0.000 0.480 180 Q N 3.881 123.659 119.800 -0.036 0.000 2.378 180 Q HA 0.308 4.648 4.340 0.000 0.000 0.229 180 Q C 0.475 176.306 176.000 -0.282 0.000 0.882 180 Q CA 0.445 56.112 55.803 -0.227 0.000 0.936 180 Q CB 1.057 29.723 28.738 -0.120 0.000 1.092 180 Q HN 0.670 nan 8.270 nan 0.000 0.535 181 R N -0.922 119.626 120.500 0.079 0.000 2.740 181 R HA 0.734 5.074 4.340 0.000 0.000 0.273 181 R C -0.704 175.896 176.300 0.499 0.000 0.998 181 R CA -0.526 55.744 56.100 0.283 0.000 0.900 181 R CB 2.193 32.608 30.300 0.192 0.000 1.223 181 R HN 0.073 nan 8.270 nan 0.000 0.466 182 G N 1.200 110.301 108.800 0.503 0.000 2.702 182 G HA2 0.490 4.450 3.960 0.000 0.000 0.296 182 G HA3 0.490 4.450 3.960 0.000 0.000 0.296 182 G C -2.383 172.667 174.900 0.250 0.000 1.463 182 G CA -0.511 44.785 45.100 0.326 0.000 0.890 182 G HN 0.346 nan 8.290 nan 0.000 0.534 183 L N 1.779 123.150 121.223 0.247 0.000 2.408 183 L HA 0.890 5.231 4.340 0.000 0.000 0.268 183 L C -1.177 175.801 176.870 0.181 0.000 0.986 183 L CA -1.000 53.978 54.840 0.230 0.000 0.820 183 L CB 1.863 44.089 42.059 0.278 0.000 1.303 183 L HN 0.651 nan 8.230 nan 0.000 0.411 184 I N 5.034 125.658 120.570 0.090 0.000 2.465 184 I HA 0.714 4.885 4.170 0.000 0.000 0.291 184 I C -1.449 174.537 176.117 -0.219 0.000 1.014 184 I CA -0.637 60.608 61.300 -0.092 0.000 1.093 184 I CB 1.840 39.755 38.000 -0.143 0.000 1.267 184 I HN 0.438 nan 8.210 nan 0.000 0.431 185 V N 7.534 127.250 119.914 -0.331 0.000 2.588 185 V HA 0.403 4.523 4.120 0.000 0.000 0.304 185 V C -0.867 174.921 176.094 -0.511 0.000 1.042 185 V CA -0.455 61.668 62.300 -0.296 0.000 0.877 185 V CB 1.617 33.410 31.823 -0.049 0.000 0.996 185 V HN 0.480 nan 8.190 nan 0.000 0.425 186 F N 3.152 123.068 119.950 -0.056 0.000 2.309 186 F HA 0.375 4.903 4.527 0.000 0.000 0.366 186 F C 0.608 176.384 175.800 -0.041 0.000 1.104 186 F CA -0.282 57.688 58.000 -0.050 0.000 1.179 186 F CB 0.177 39.140 39.000 -0.062 0.000 1.437 186 F HN 0.542 nan 8.300 nan 0.000 0.528 187 H N 2.672 121.651 119.070 -0.152 0.000 2.872 187 H HA 0.250 4.806 4.556 0.000 0.000 0.273 187 H C 0.159 175.351 175.328 -0.226 0.000 1.205 187 H CA -0.680 55.224 56.048 -0.239 0.000 1.342 187 H CB 0.429 29.907 29.762 -0.474 0.000 1.469 187 H HN 0.625 nan 8.280 nan 0.000 0.487 188 T N 1.054 115.686 114.554 0.131 0.000 2.874 188 T HA 0.106 4.456 4.350 0.000 0.000 0.281 188 T C 1.446 176.168 174.700 0.036 0.000 0.994 188 T CA -0.822 61.307 62.100 0.050 0.000 1.015 188 T CB 1.836 70.741 68.868 0.062 0.000 1.028 188 T HN 0.461 nan 8.240 nan 0.000 0.523 189 S N 0.957 116.659 115.700 0.004 0.000 2.343 189 S HA 0.016 4.486 4.470 0.000 0.000 0.219 189 S C 1.295 175.914 174.600 0.031 0.000 1.033 189 S CA 1.291 59.492 58.200 0.003 0.000 1.014 189 S CB -0.437 62.765 63.200 0.004 0.000 0.915 189 S HN 1.048 nan 8.310 nan 0.000 0.435 190 T N -0.432 114.142 114.554 0.033 0.000 2.918 190 T HA 0.703 5.053 4.350 0.000 0.000 0.286 190 T C -0.536 174.189 174.700 0.043 0.000 1.026 190 T CA 0.130 62.252 62.100 0.036 0.000 1.031 190 T CB 1.576 70.459 68.868 0.025 0.000 1.046 190 T HN 0.642 nan 8.240 nan 0.000 0.479 191 E N -0.232 119.993 120.200 0.042 0.000 7.552 191 E HA 0.108 4.458 4.350 0.000 0.000 0.418 191 E C -3.175 173.453 176.600 0.046 0.000 0.537 191 E CA -0.784 55.639 56.400 0.039 0.000 1.114 191 E CB -2.961 nan 29.700 nan 0.000 0.948 191 E HN 0.877 nan 8.360 nan 0.000 0.262 192 P HA 0.329 nan 4.420 nan 0.000 0.265 192 P C -0.147 177.164 177.300 0.018 0.000 1.187 192 P CA 0.130 63.242 63.100 0.020 0.000 0.766 192 P CB 0.867 32.574 31.700 0.012 0.000 0.820 193 S N 1.019 116.715 115.700 -0.006 0.000 2.565 193 S HA 0.216 4.686 4.470 0.000 0.000 0.276 193 S C 0.209 174.804 174.600 -0.008 0.000 1.326 193 S CA -0.714 57.483 58.200 -0.006 0.000 1.045 193 S CB 0.464 63.605 63.200 -0.099 0.000 0.918 193 S HN 0.175 nan 8.310 nan 0.000 0.505 194 V N 5.061 124.991 119.914 0.027 0.000 2.530 194 V HA 0.264 4.384 4.120 0.000 0.000 0.282 194 V C 0.306 176.378 176.094 -0.036 0.000 1.048 194 V CA -0.422 61.859 62.300 -0.032 0.000 0.997 194 V CB 0.188 31.963 31.823 -0.081 0.000 0.987 194 V HN 0.932 nan 8.190 nan 0.000 0.477 195 N N 3.675 122.287 118.700 -0.146 0.000 2.229 195 N HA 0.508 5.249 4.740 0.000 0.000 0.298 195 N C -1.972 173.478 175.510 -0.100 0.000 1.114 195 N CA -0.707 52.277 53.050 -0.109 0.000 0.776 195 N CB 2.472 40.942 38.487 -0.029 0.000 1.501 195 N HN 0.381 nan 8.380 nan 0.000 0.474 196 Y N -0.382 120.025 120.300 0.178 0.000 2.425 196 Y HA 0.239 4.789 4.550 0.000 0.000 0.344 196 Y C -0.293 175.673 175.900 0.110 0.000 0.969 196 Y CA -1.104 57.089 58.100 0.155 0.000 1.052 196 Y CB 1.464 40.049 38.460 0.209 0.000 1.215 196 Y HN 0.516 nan 8.280 nan 0.000 0.451 197 D N 2.723 123.289 120.400 0.277 0.000 2.343 197 D HA 0.120 4.760 4.640 0.000 0.000 0.255 197 D C 0.726 177.116 176.300 0.150 0.000 1.187 197 D CA 0.236 54.353 54.000 0.196 0.000 0.875 197 D CB 1.085 41.989 40.800 0.174 0.000 1.136 197 D HN 0.669 nan 8.370 nan 0.000 0.469 198 L N 2.986 124.255 121.223 0.076 0.000 2.362 198 L HA -0.079 4.261 4.340 0.000 0.000 0.219 198 L C 0.923 177.617 176.870 -0.294 0.000 1.134 198 L CA 0.644 55.401 54.840 -0.138 0.000 0.807 198 L CB -0.224 41.638 42.059 -0.329 0.000 0.927 198 L HN 0.395 nan 8.230 nan 0.000 0.447 199 F N -1.426 118.634 119.950 0.184 0.000 2.791 199 F HA 0.297 4.825 4.527 0.000 0.000 0.308 199 F C 1.729 177.592 175.800 0.106 0.000 1.138 199 F CA -0.285 57.815 58.000 0.167 0.000 1.294 199 F CB 0.060 39.146 39.000 0.144 0.000 0.975 199 F HN -0.166 nan 8.300 nan 0.000 0.512 200 G N 0.113 109.029 108.800 0.194 0.000 2.623 200 G HA2 0.298 4.258 3.960 0.000 0.000 0.214 200 G HA3 0.298 4.258 3.960 0.000 0.000 0.214 200 G C 0.762 175.719 174.900 0.095 0.000 1.138 200 G CA 0.523 45.707 45.100 0.141 0.000 0.794 200 G HN 0.347 nan 8.290 nan 0.000 0.535 201 A N -0.092 122.771 122.820 0.072 0.000 2.279 201 A HA 0.598 4.919 4.320 0.000 0.000 0.303 201 A C 0.215 177.832 177.584 0.055 0.000 1.108 201 A CA -0.480 51.580 52.037 0.039 0.000 0.830 201 A CB 0.547 19.541 19.000 -0.010 0.000 1.106 201 A HN 0.113 nan 8.150 nan 0.000 0.493 202 Q N 1.432 121.273 119.800 0.069 0.000 2.641 202 Q HA 0.116 4.456 4.340 0.000 0.000 0.225 202 Q C 1.288 177.304 176.000 0.028 0.000 1.309 202 Q CA 0.563 56.414 55.803 0.080 0.000 0.935 202 Q CB 0.118 28.988 28.738 0.221 0.000 1.557 202 Q HN 0.924 nan 8.270 nan 0.000 0.563 203 G N 2.440 111.227 108.800 -0.022 0.000 2.470 203 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 203 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 203 G C 1.249 176.081 174.900 -0.114 0.000 1.121 203 G CA 0.287 45.353 45.100 -0.055 0.000 0.766 203 G HN 0.536 nan 8.290 nan 0.000 0.553 204 Q N -0.123 119.542 119.800 -0.224 0.000 2.437 204 Q HA -0.088 4.253 4.340 0.000 0.000 0.210 204 Q C -0.285 175.461 176.000 -0.424 0.000 0.972 204 Q CA 0.530 56.120 55.803 -0.355 0.000 0.903 204 Q CB -0.328 28.124 28.738 -0.477 0.000 0.967 204 Q HN 0.478 nan 8.270 nan 0.000 0.486 205 Y N 1.171 121.455 120.300 -0.027 0.000 2.717 205 Y HA 0.296 4.846 4.550 0.000 0.000 0.329 205 Y C 1.204 177.088 175.900 -0.027 0.000 1.017 205 Y CA -0.911 57.176 58.100 -0.021 0.000 1.275 205 Y CB 1.356 39.814 38.460 -0.004 0.000 1.109 205 Y HN -0.011 nan 8.280 nan 0.000 0.511 206 S N 1.953 117.678 115.700 0.041 0.000 2.481 206 S HA -0.157 4.313 4.470 0.000 0.000 0.231 206 S C 1.941 176.630 174.600 0.149 0.000 0.996 206 S CA 1.436 59.613 58.200 -0.039 0.000 0.942 206 S CB -0.099 62.892 63.200 -0.348 0.000 0.768 206 S HN 0.852 nan 8.310 nan 0.000 0.520 207 N N 1.125 119.948 118.700 0.205 0.000 2.309 207 N HA -0.086 4.654 4.740 0.000 0.000 0.182 207 N C 1.315 177.001 175.510 0.294 0.000 1.018 207 N CA 1.737 54.972 53.050 0.308 0.000 0.876 207 N CB -1.021 37.604 38.487 0.229 0.000 0.972 207 N HN 0.566 nan 8.380 nan 0.000 0.434 208 T N -2.608 112.058 114.554 0.188 0.000 3.044 208 T HA 0.331 4.682 4.350 0.000 0.000 0.260 208 T C 1.779 176.464 174.700 -0.026 0.000 1.019 208 T CA -0.463 61.677 62.100 0.067 0.000 0.921 208 T CB -0.131 68.742 68.868 0.008 0.000 1.053 208 T HN -0.016 nan 8.240 nan 0.000 0.533 209 L N 0.506 121.751 121.223 0.036 0.000 2.043 209 L HA 0.047 4.387 4.340 0.000 0.000 0.212 209 L C 1.853 178.613 176.870 -0.184 0.000 1.075 209 L CA 1.521 56.330 54.840 -0.052 0.000 0.752 209 L CB -0.215 41.825 42.059 -0.032 0.000 0.891 209 L HN 0.376 nan 8.230 nan 0.000 0.432 210 L N -0.823 120.303 121.223 -0.160 0.000 2.685 210 L HA 0.036 4.376 4.340 0.000 0.000 0.233 210 L C 2.068 178.575 176.870 -0.605 0.000 1.173 210 L CA -0.102 54.541 54.840 -0.329 0.000 0.961 210 L CB -0.285 41.806 42.059 0.055 0.000 1.217 210 L HN 0.234 nan 8.230 nan 0.000 0.478 211 R N 1.760 121.786 120.500 -0.789 0.000 2.241 211 R HA -0.139 4.201 4.340 0.000 0.000 0.224 211 R C 2.198 178.176 176.300 -0.538 0.000 1.101 211 R CA 1.070 56.546 56.100 -1.041 0.000 0.995 211 R CB -0.231 29.669 30.300 -0.666 0.000 0.870 211 R HN 0.554 nan 8.270 nan 0.000 0.463 212 I N -1.959 118.327 120.570 -0.474 0.000 2.530 212 I HA -0.218 3.952 4.170 0.000 0.000 0.257 212 I C 0.767 176.802 176.117 -0.136 0.000 1.179 212 I CA 1.241 62.340 61.300 -0.334 0.000 1.440 212 I CB -0.424 37.262 38.000 -0.524 0.000 1.087 212 I HN 0.032 nan 8.210 nan 0.000 0.440 213 Y N 1.007 121.250 120.300 -0.094 0.000 2.466 213 Y HA 0.231 4.782 4.550 0.000 0.000 0.272 213 Y C 2.441 178.368 175.900 0.045 0.000 1.169 213 Y CA -0.352 57.756 58.100 0.013 0.000 1.285 213 Y CB -0.750 37.740 38.460 0.049 0.000 1.078 213 Y HN 0.161 nan 8.280 nan 0.000 0.523 214 R N 1.093 121.653 120.500 0.100 0.000 2.237 214 R HA -0.116 4.224 4.340 0.000 0.000 0.219 214 R C 1.175 177.598 176.300 0.204 0.000 1.080 214 R CA 1.311 57.501 56.100 0.150 0.000 0.995 214 R CB -0.060 30.276 30.300 0.059 0.000 0.875 214 R HN 0.379 nan 8.270 nan 0.000 0.462 215 D N -0.729 119.781 120.400 0.183 0.000 2.371 215 D HA -0.175 4.465 4.640 0.000 0.000 0.221 215 D C 0.080 176.529 176.300 0.248 0.000 0.986 215 D CA 0.427 54.547 54.000 0.200 0.000 0.899 215 D CB -0.698 40.194 40.800 0.154 0.000 0.902 215 D HN 0.186 nan 8.370 nan 0.000 0.530 216 N N -0.554 118.304 118.700 0.264 0.000 2.716 216 N HA -0.271 4.470 4.740 0.000 0.000 0.250 216 N C -0.790 174.835 175.510 0.192 0.000 1.033 216 N CA 0.632 53.832 53.050 0.251 0.000 0.727 216 N CB -0.832 37.900 38.487 0.408 0.000 0.950 216 N HN 0.187 nan 8.380 nan 0.000 0.541 217 K N 0.782 121.273 120.400 0.152 0.000 2.451 217 K HA 0.154 4.475 4.320 0.000 0.000 0.280 217 K C -0.113 176.520 176.600 0.056 0.000 1.020 217 K CA 0.445 56.794 56.287 0.103 0.000 1.008 217 K CB 0.484 33.040 32.500 0.093 0.000 0.917 217 K HN 0.282 nan 8.250 nan 0.000 0.478 218 T N 2.710 117.298 114.554 0.057 0.000 2.887 218 T HA 0.703 5.053 4.350 0.000 0.000 0.288 218 T C 0.048 174.756 174.700 0.014 0.000 1.021 218 T CA -0.989 61.130 62.100 0.031 0.000 1.000 218 T CB 0.545 69.455 68.868 0.071 0.000 1.034 218 T HN 0.589 nan 8.240 nan 0.000 0.467 219 I N -0.373 120.192 120.570 -0.007 0.000 3.042 219 I HA 0.612 4.782 4.170 0.000 0.000 0.310 219 I C -0.733 175.386 176.117 0.004 0.000 1.117 219 I CA -1.273 60.028 61.300 0.001 0.000 1.003 219 I CB 2.329 40.327 38.000 -0.003 0.000 1.228 219 I HN 0.559 nan 8.210 nan 0.000 0.443 220 N N 2.252 120.959 118.700 0.011 0.000 2.470 220 N HA 0.089 4.829 4.740 0.000 0.000 0.268 220 N C 0.833 176.348 175.510 0.009 0.000 1.136 220 N CA 0.362 53.418 53.050 0.010 0.000 0.961 220 N CB 1.513 40.007 38.487 0.012 0.000 1.067 220 N HN 0.823 nan 8.380 nan 0.000 0.468 221 S N 1.787 117.490 115.700 0.004 0.000 2.496 221 S HA -0.040 4.431 4.470 0.000 0.000 0.224 221 S C 0.648 175.253 174.600 0.009 0.000 0.996 221 S CA 0.070 58.274 58.200 0.006 0.000 0.927 221 S CB 0.029 63.227 63.200 -0.003 0.000 0.774 221 S HN 0.708 nan 8.310 nan 0.000 0.524 222 E N 1.886 122.090 120.200 0.007 0.000 2.351 222 E HA 0.081 4.431 4.350 0.000 0.000 0.266 222 E C -0.377 176.229 176.600 0.010 0.000 1.031 222 E CA 0.145 56.549 56.400 0.007 0.000 0.911 222 E CB -0.272 29.431 29.700 0.005 0.000 0.986 222 E HN 0.524 nan 8.360 nan 0.000 0.446 223 N N 2.205 120.913 118.700 0.013 0.000 2.708 223 N HA -0.244 4.496 4.740 0.000 0.000 0.251 223 N C -0.112 175.418 175.510 0.033 0.000 1.123 223 N CA 0.607 53.669 53.050 0.020 0.000 0.739 223 N CB -0.667 37.828 38.487 0.013 0.000 1.113 223 N HN 0.488 nan 8.380 nan 0.000 0.561 224 M N 1.656 121.273 119.600 0.028 0.000 2.371 224 M HA 0.257 4.737 4.480 0.000 0.000 0.301 224 M C 0.272 176.608 176.300 0.060 0.000 1.173 224 M CA -0.051 55.252 55.300 0.005 0.000 1.020 224 M CB 0.811 33.415 32.600 0.008 0.000 1.490 224 M HN 0.334 nan 8.290 nan 0.000 0.485 225 H N 0.513 119.596 119.070 0.021 0.000 2.966 225 H HA 0.583 5.139 4.556 0.000 0.000 0.330 225 H C -1.858 173.494 175.328 0.039 0.000 1.292 225 H CA -0.891 55.163 56.048 0.010 0.000 1.127 225 H CB 1.399 31.145 29.762 -0.026 0.000 1.863 225 H HN 0.679 nan 8.280 nan 0.000 0.543 226 I N 1.263 121.892 120.570 0.098 0.000 2.530 226 I HA 0.197 4.367 4.170 0.000 0.000 0.297 226 I C -0.875 175.261 176.117 0.030 0.000 1.011 226 I CA -0.677 60.595 61.300 -0.046 0.000 1.107 226 I CB 1.946 39.883 38.000 -0.105 0.000 1.285 226 I HN 0.437 nan 8.210 nan 0.000 0.436 227 D N 7.261 127.632 120.400 -0.047 0.000 2.375 227 D HA 0.558 5.199 4.640 0.000 0.000 0.247 227 D C -0.603 175.547 176.300 -0.250 0.000 1.061 227 D CA -0.112 53.845 54.000 -0.071 0.000 0.834 227 D CB 2.761 43.623 40.800 0.104 0.000 1.247 227 D HN 0.236 nan 8.370 nan 0.000 0.489 228 I N 2.185 122.545 120.570 -0.351 0.000 2.466 228 I HA 0.248 4.419 4.170 0.000 0.000 0.289 228 I C -1.136 174.763 176.117 -0.365 0.000 1.026 228 I CA -0.859 60.274 61.300 -0.279 0.000 1.078 228 I CB 1.287 39.177 38.000 -0.183 0.000 1.249 228 I HN 0.178 nan 8.210 nan 0.000 0.429 229 Y N 6.603 126.926 120.300 0.039 0.000 2.328 229 Y HA 0.618 5.168 4.550 0.000 0.000 0.333 229 Y C -0.385 175.367 175.900 -0.247 0.000 0.958 229 Y CA -0.699 57.363 58.100 -0.064 0.000 1.167 229 Y CB 1.244 39.721 38.460 0.028 0.000 1.151 229 Y HN 0.266 nan 8.280 nan 0.000 0.470 230 L N 4.376 125.389 121.223 -0.350 0.000 2.346 230 L HA 0.622 4.962 4.340 0.000 0.000 0.274 230 L C -1.277 175.244 176.870 -0.580 0.000 1.007 230 L CA -1.111 53.533 54.840 -0.325 0.000 0.818 230 L CB 1.760 43.622 42.059 -0.328 0.000 1.284 230 L HN 0.529 nan 8.230 nan 0.000 0.424 231 Y N -1.061 119.266 120.300 0.046 0.000 2.477 231 Y HA 0.280 4.830 4.550 0.000 0.000 0.347 231 Y C 0.908 176.815 175.900 0.013 0.000 0.981 231 Y CA -0.932 57.187 58.100 0.032 0.000 1.033 231 Y CB 2.177 40.655 38.460 0.031 0.000 1.245 231 Y HN 0.593 nan 8.280 nan 0.000 0.455 232 T N -2.711 111.926 114.554 0.139 0.000 3.163 232 T HA 0.342 4.692 4.350 0.000 0.000 0.252 232 T C 0.162 174.896 174.700 0.057 0.000 1.056 232 T CA 0.304 62.450 62.100 0.075 0.000 0.947 232 T CB -0.503 68.397 68.868 0.053 0.000 1.016 232 T HN 0.557 nan 8.240 nan 0.000 0.554 233 S N 0.000 115.744 115.700 0.074 0.000 2.498 233 S HA 0.000 4.470 4.470 0.000 0.000 0.327 233 S CA 0.000 58.214 58.200 0.024 0.000 1.107 233 S CB 0.000 63.212 63.200 0.019 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517